3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one

C17H12Cl2F3N3OS — CID 118042733

IUPAC3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1c(Cl)cc(Cl)cc1Nn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12Cl2F3N3OS/c1-2-27-15-12(19)6-10(18)7-14(15)24-25-8-23-13-4-3-9(17(20,21)22)5-11(13)16(25)26/h3-8,24H,2H2,1H3
InChIKeyUJOASIQAEIGCED-UHFFFAOYSA-N
MW434.27 g/mol
LogP5.71
Rot. Bonds4

About 3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one

3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042733) has the molecular formula C17H12Cl2F3N3OS and a molecular weight of 434.27 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042733
Molecular FormulaC17H12Cl2F3N3OS
Molecular Weight434.27 g/mol
Exact Mass433.00
IUPAC Name3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1c(Cl)cc(Cl)cc1Nn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12Cl2F3N3OS/c1-2-27-15-12(19)6-10(18)7-14(15)24-25-8-23-13-4-3-9(17(20,21)22)5-11(13)16(25)26/h3-8,24H,2H2,1H3
InChIKeyUJOASIQAEIGCED-UHFFFAOYSA-N
XLogP5.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.27
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one (CID 118042733) is 3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one is CCSc1c(Cl)cc(Cl)cc1Nn1cnc2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is UJOASIQAEIGCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N3OS/c1-2-27-15-12(19)6-10(18)7-14(15)24-25-8-23-13-4-3-9(17(20,21)22)5-11(13)16(25)26/h3-8,24H,2H2,1H3.
What are the key properties of 3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one?
3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 434.27 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).